USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 31:sc= 0.0146 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0727 X(o=-0.073,f=-0.073) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 38 HIS : no HD1:sc= 0.832 K(o=0.83,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -5.871 -2.052 6.048 1.00 0.00 N ATOM 2 CA SER A 10 -7.230 -2.447 6.448 1.00 0.00 C ATOM 3 C SER A 10 -8.213 -2.003 5.370 1.00 0.00 C ATOM 4 O SER A 10 -8.710 -0.873 5.356 1.00 0.00 O ATOM 5 CB SER A 10 -7.616 -1.884 7.825 1.00 0.00 C ATOM 6 OG SER A 10 -6.759 -2.377 8.845 1.00 0.00 O ATOM 0 HA SER A 10 -7.263 -3.532 6.545 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.567 -0.795 7.801 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.648 -2.152 8.053 1.00 0.00 H new ATOM 0 HG SER A 10 -5.869 -2.546 8.471 1.00 0.00 H new ATOM 12 N CYS A 11 -8.400 -2.901 4.414 1.00 0.00 N ATOM 13 CA CYS A 11 -9.151 -2.771 3.172 1.00 0.00 C ATOM 14 C CYS A 11 -9.894 -4.121 2.970 1.00 0.00 C ATOM 15 O CYS A 11 -10.295 -4.711 3.985 1.00 0.00 O ATOM 16 CB CYS A 11 -8.101 -2.362 2.126 1.00 0.00 C ATOM 17 SG CYS A 11 -8.710 -1.182 0.891 1.00 0.00 S ATOM 0 H CYS A 11 -7.989 -3.831 4.496 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.936 -2.017 3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.244 -1.926 2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.745 -3.256 1.614 1.00 0.00 H new ATOM 22 N PRO A 12 -10.086 -4.698 1.764 1.00 0.00 N ATOM 23 CA PRO A 12 -10.207 -6.155 1.678 1.00 0.00 C ATOM 24 C PRO A 12 -8.936 -6.852 2.211 1.00 0.00 C ATOM 25 O PRO A 12 -7.885 -6.208 2.334 1.00 0.00 O ATOM 26 CB PRO A 12 -10.445 -6.479 0.194 1.00 0.00 C ATOM 27 CG PRO A 12 -10.797 -5.137 -0.445 1.00 0.00 C ATOM 28 CD PRO A 12 -10.048 -4.133 0.425 1.00 0.00 C ATOM 0 HA PRO A 12 -11.030 -6.520 2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.557 -6.914 -0.264 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.253 -7.200 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.474 -5.089 -1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.872 -4.956 -0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.022 -4.000 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.524 -3.153 0.396 1.00 0.00 H new ATOM 36 N PRO A 13 -8.970 -8.167 2.498 1.00 0.00 N ATOM 37 CA PRO A 13 -7.767 -8.905 2.864 1.00 0.00 C ATOM 38 C PRO A 13 -6.783 -8.970 1.694 1.00 0.00 C ATOM 39 O PRO A 13 -7.145 -8.947 0.512 1.00 0.00 O ATOM 40 CB PRO A 13 -8.251 -10.281 3.329 1.00 0.00 C ATOM 41 CG PRO A 13 -9.537 -10.476 2.532 1.00 0.00 C ATOM 42 CD PRO A 13 -10.114 -9.063 2.431 1.00 0.00 C ATOM 0 HA PRO A 13 -7.208 -8.417 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.520 -11.060 3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.434 -10.303 4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.338 -10.899 1.547 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.224 -11.154 3.038 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.662 -8.929 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.814 -8.866 3.243 1.00 0.00 H new ATOM 50 N GLY A 14 -5.507 -9.012 2.058 1.00 0.00 N ATOM 51 CA GLY A 14 -4.376 -8.927 1.139 1.00 0.00 C ATOM 52 C GLY A 14 -4.215 -7.583 0.414 1.00 0.00 C ATOM 53 O GLY A 14 -3.521 -7.536 -0.601 1.00 0.00 O ATOM 0 H GLY A 14 -5.221 -9.109 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.461 -9.132 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.477 -9.714 0.391 1.00 0.00 H new ATOM 57 N GLN A 15 -4.820 -6.492 0.904 1.00 0.00 N ATOM 58 CA GLN A 15 -4.735 -5.128 0.385 1.00 0.00 C ATOM 59 C GLN A 15 -4.486 -4.151 1.542 1.00 0.00 C ATOM 60 O GLN A 15 -5.185 -4.174 2.558 1.00 0.00 O ATOM 61 CB GLN A 15 -6.003 -4.768 -0.405 1.00 0.00 C ATOM 62 CG GLN A 15 -5.825 -5.152 -1.881 1.00 0.00 C ATOM 63 CD GLN A 15 -7.147 -5.411 -2.577 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.657 -4.613 -3.353 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.729 -6.564 -2.338 1.00 0.00 N ATOM 0 H GLN A 15 -5.420 -6.547 1.727 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.896 -5.056 -0.307 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.864 -5.289 0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.204 -3.700 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.295 -4.353 -2.400 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.202 -6.044 -1.949 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.302 -7.227 -1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.608 -6.797 -2.799 1.00 0.00 H new ATOM 74 N PHE A 16 -3.469 -3.308 1.393 1.00 0.00 N ATOM 75 CA PHE A 16 -3.094 -2.237 2.343 1.00 0.00 C ATOM 76 C PHE A 16 -3.069 -0.846 1.678 1.00 0.00 C ATOM 77 O PHE A 16 -3.029 -0.750 0.451 1.00 0.00 O ATOM 78 CB PHE A 16 -1.728 -2.554 2.984 1.00 0.00 C ATOM 79 CG PHE A 16 -0.544 -2.196 2.105 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.257 -2.986 0.986 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.214 -1.034 2.342 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.764 -2.625 0.102 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.223 -0.651 1.439 1.00 0.00 C ATOM 84 CZ PHE A 16 1.497 -1.451 0.313 1.00 0.00 C ATOM 0 H PHE A 16 -2.853 -3.344 0.581 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.859 -2.205 3.119 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.645 -2.014 3.927 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.685 -3.617 3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.830 -3.883 0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.021 -0.435 3.219 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.988 -3.254 -0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.786 0.255 1.609 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.269 -1.160 -0.384 1.00 0.00 H new ATOM 94 N ARG A 17 -3.043 0.239 2.465 1.00 0.00 N ATOM 95 CA ARG A 17 -2.869 1.619 1.967 1.00 0.00 C ATOM 96 C ARG A 17 -1.479 2.201 2.245 1.00 0.00 C ATOM 97 O ARG A 17 -0.883 1.966 3.296 1.00 0.00 O ATOM 98 CB ARG A 17 -3.995 2.524 2.477 1.00 0.00 C ATOM 99 CG ARG A 17 -4.055 2.720 4.004 1.00 0.00 C ATOM 100 CD ARG A 17 -5.232 3.613 4.434 1.00 0.00 C ATOM 101 NE ARG A 17 -6.542 3.075 4.014 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.225 2.069 4.523 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.845 1.416 5.583 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.335 1.688 3.968 1.00 0.00 N ATOM 0 H ARG A 17 -3.143 0.187 3.479 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.938 1.572 0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.891 3.502 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.947 2.111 2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.143 1.748 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.121 3.164 4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.221 3.724 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.100 4.609 4.010 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.978 3.547 3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.982 1.676 6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.411 0.644 5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.680 2.167 3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.862 0.909 4.363 1.00 0.00 H new ATOM 118 N CYS A 18 -0.983 2.965 1.274 1.00 0.00 N ATOM 119 CA CYS A 18 0.391 3.459 1.196 1.00 0.00 C ATOM 120 C CYS A 18 0.640 4.752 1.986 1.00 0.00 C ATOM 121 O CYS A 18 1.077 4.726 3.138 1.00 0.00 O ATOM 122 CB CYS A 18 0.746 3.623 -0.290 1.00 0.00 C ATOM 123 SG CYS A 18 1.442 2.131 -1.016 1.00 0.00 S ATOM 0 H CYS A 18 -1.553 3.270 0.485 1.00 0.00 H new ATOM 0 HA CYS A 18 1.044 2.729 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.150 3.905 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.459 4.440 -0.399 1.00 0.00 H new ATOM 128 N SER A 19 0.401 5.886 1.325 1.00 0.00 N ATOM 129 CA SER A 19 0.887 7.227 1.715 1.00 0.00 C ATOM 130 C SER A 19 -0.226 8.215 2.068 1.00 0.00 C ATOM 131 O SER A 19 -0.126 9.433 1.910 1.00 0.00 O ATOM 132 CB SER A 19 1.882 7.761 0.674 1.00 0.00 C ATOM 133 OG SER A 19 2.908 8.507 1.311 1.00 0.00 O ATOM 0 H SER A 19 -0.156 5.905 0.471 1.00 0.00 H new ATOM 0 HA SER A 19 1.427 7.112 2.655 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.318 6.931 0.118 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.361 8.389 -0.048 1.00 0.00 H new ATOM 0 HG SER A 19 3.536 8.841 0.637 1.00 0.00 H new ATOM 139 N GLU A 20 -1.302 7.646 2.593 1.00 0.00 N ATOM 140 CA GLU A 20 -2.463 8.329 3.172 1.00 0.00 C ATOM 141 C GLU A 20 -2.936 7.567 4.436 1.00 0.00 C ATOM 142 O GLU A 20 -3.235 6.370 4.337 1.00 0.00 O ATOM 143 CB GLU A 20 -3.552 8.420 2.093 1.00 0.00 C ATOM 144 CG GLU A 20 -4.724 9.345 2.450 1.00 0.00 C ATOM 145 CD GLU A 20 -4.392 10.825 2.170 1.00 0.00 C ATOM 146 OE1 GLU A 20 -4.624 11.297 1.030 1.00 0.00 O ATOM 147 OE2 GLU A 20 -3.904 11.532 3.084 1.00 0.00 O ATOM 0 H GLU A 20 -1.399 6.631 2.631 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.212 9.341 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.099 8.770 1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.940 7.420 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.604 9.055 1.876 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.976 9.222 3.503 1.00 0.00 H new ATOM 154 N PRO A 21 -2.954 8.193 5.632 1.00 0.00 N ATOM 155 CA PRO A 21 -3.314 7.534 6.895 1.00 0.00 C ATOM 156 C PRO A 21 -4.819 7.201 7.002 1.00 0.00 C ATOM 157 O PRO A 21 -5.625 7.703 6.209 1.00 0.00 O ATOM 158 CB PRO A 21 -2.875 8.524 7.985 1.00 0.00 C ATOM 159 CG PRO A 21 -3.015 9.885 7.311 1.00 0.00 C ATOM 160 CD PRO A 21 -2.595 9.582 5.876 1.00 0.00 C ATOM 0 HA PRO A 21 -2.824 6.564 6.984 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.505 8.449 8.872 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.850 8.339 8.305 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.036 10.262 7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.373 10.635 7.773 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.102 10.244 5.174 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.524 9.736 5.743 1.00 0.00 H new ATOM 168 N PRO A 22 -5.236 6.392 8.000 1.00 0.00 N ATOM 169 CA PRO A 22 -6.650 6.135 8.271 1.00 0.00 C ATOM 170 C PRO A 22 -7.409 7.397 8.720 1.00 0.00 C ATOM 171 O PRO A 22 -6.834 8.455 8.988 1.00 0.00 O ATOM 172 CB PRO A 22 -6.681 5.026 9.326 1.00 0.00 C ATOM 173 CG PRO A 22 -5.362 5.221 10.062 1.00 0.00 C ATOM 174 CD PRO A 22 -4.409 5.661 8.952 1.00 0.00 C ATOM 0 HA PRO A 22 -7.168 5.826 7.363 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.536 5.128 9.995 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.748 4.038 8.872 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.445 5.975 10.845 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.027 4.300 10.540 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.612 6.292 9.346 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.932 4.802 8.480 1.00 0.00 H new ATOM 182 N GLY A 23 -8.738 7.290 8.734 1.00 0.00 N ATOM 183 CA GLY A 23 -9.679 8.420 8.741 1.00 0.00 C ATOM 184 C GLY A 23 -9.859 9.105 7.374 1.00 0.00 C ATOM 185 O GLY A 23 -10.823 9.847 7.177 1.00 0.00 O ATOM 0 H GLY A 23 -9.209 6.385 8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.650 8.066 9.087 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.334 9.161 9.462 1.00 0.00 H new ATOM 189 N ALA A 24 -8.977 8.809 6.413 1.00 0.00 N ATOM 190 CA ALA A 24 -9.065 9.148 4.994 1.00 0.00 C ATOM 191 C ALA A 24 -8.840 7.867 4.162 1.00 0.00 C ATOM 192 O ALA A 24 -7.753 7.612 3.639 1.00 0.00 O ATOM 193 CB ALA A 24 -8.076 10.283 4.688 1.00 0.00 C ATOM 0 H ALA A 24 -8.125 8.290 6.624 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.052 9.523 4.724 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.135 10.542 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.327 11.156 5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.063 9.957 4.925 1.00 0.00 H new ATOM 199 N HIS A 25 -9.877 7.020 4.104 1.00 0.00 N ATOM 200 CA HIS A 25 -9.850 5.605 3.702 1.00 0.00 C ATOM 201 C HIS A 25 -9.163 5.301 2.365 1.00 0.00 C ATOM 202 O HIS A 25 -8.451 4.299 2.250 1.00 0.00 O ATOM 203 CB HIS A 25 -11.300 5.100 3.717 1.00 0.00 C ATOM 204 CG HIS A 25 -11.993 5.249 5.053 1.00 0.00 C ATOM 205 ND1 HIS A 25 -11.623 4.632 6.236 1.00 0.00 N ATOM 206 CD2 HIS A 25 -13.093 6.024 5.303 1.00 0.00 C ATOM 207 CE1 HIS A 25 -12.485 5.035 7.193 1.00 0.00 C ATOM 208 NE2 HIS A 25 -13.386 5.882 6.649 1.00 0.00 N ATOM 0 H HIS A 25 -10.818 7.324 4.353 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.223 5.075 4.419 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.870 5.642 2.962 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.310 4.048 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -13.629 6.630 4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.459 4.729 8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.151 6.339 7.145 1.00 0.00 H new ATOM 217 N GLY A 26 -9.346 6.183 1.387 1.00 0.00 N ATOM 218 CA GLY A 26 -8.625 6.215 0.112 1.00 0.00 C ATOM 219 C GLY A 26 -8.768 4.944 -0.734 1.00 0.00 C ATOM 220 O GLY A 26 -9.786 4.247 -0.696 1.00 0.00 O ATOM 0 H GLY A 26 -10.034 6.932 1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.980 7.065 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.567 6.386 0.312 1.00 0.00 H new ATOM 224 N GLU A 27 -7.739 4.667 -1.533 1.00 0.00 N ATOM 225 CA GLU A 27 -7.614 3.492 -2.404 1.00 0.00 C ATOM 226 C GLU A 27 -6.258 2.815 -2.217 1.00 0.00 C ATOM 227 O GLU A 27 -5.182 3.358 -2.480 1.00 0.00 O ATOM 228 CB GLU A 27 -7.899 3.878 -3.865 1.00 0.00 C ATOM 229 CG GLU A 27 -7.900 2.662 -4.800 1.00 0.00 C ATOM 230 CD GLU A 27 -8.283 3.069 -6.237 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.383 3.432 -7.035 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.488 3.022 -6.585 1.00 0.00 O ATOM 0 H GLU A 27 -6.929 5.284 -1.596 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.364 2.754 -2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.865 4.379 -3.924 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.148 4.592 -4.203 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.913 2.199 -4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.603 1.915 -4.430 1.00 0.00 H new ATOM 239 N CYS A 28 -6.378 1.607 -1.687 1.00 0.00 N ATOM 240 CA CYS A 28 -5.368 0.645 -1.327 1.00 0.00 C ATOM 241 C CYS A 28 -4.662 0.011 -2.544 1.00 0.00 C ATOM 242 O CYS A 28 -4.993 0.278 -3.704 1.00 0.00 O ATOM 243 CB CYS A 28 -6.153 -0.407 -0.544 1.00 0.00 C ATOM 244 SG CYS A 28 -7.247 0.222 0.762 1.00 0.00 S ATOM 0 H CYS A 28 -7.306 1.241 -1.476 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.557 1.107 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.755 -0.981 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.443 -1.100 -0.093 1.00 0.00 H new ATOM 249 N TYR A 29 -3.720 -0.891 -2.269 1.00 0.00 N ATOM 250 CA TYR A 29 -2.950 -1.678 -3.234 1.00 0.00 C ATOM 251 C TYR A 29 -2.718 -3.090 -2.664 1.00 0.00 C ATOM 252 O TYR A 29 -2.787 -3.265 -1.441 1.00 0.00 O ATOM 253 CB TYR A 29 -1.603 -0.976 -3.515 1.00 0.00 C ATOM 254 CG TYR A 29 -1.676 0.447 -4.055 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.835 0.692 -5.436 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.556 1.535 -3.166 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.912 2.013 -5.919 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.637 2.858 -3.646 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.823 3.101 -5.023 1.00 0.00 C ATOM 260 OH TYR A 29 -1.902 4.382 -5.480 1.00 0.00 O ATOM 0 H TYR A 29 -3.457 -1.105 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.500 -1.761 -4.172 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.027 -0.960 -2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.044 -1.583 -4.228 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.898 -0.137 -6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.401 1.354 -2.113 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.039 2.194 -6.976 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.557 3.687 -2.958 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.823 5.004 -4.727 1.00 0.00 H new ATOM 270 N PRO A 30 -2.460 -4.121 -3.493 1.00 0.00 N ATOM 271 CA PRO A 30 -2.196 -5.468 -2.987 1.00 0.00 C ATOM 272 C PRO A 30 -0.969 -5.507 -2.076 1.00 0.00 C ATOM 273 O PRO A 30 0.017 -4.823 -2.319 1.00 0.00 O ATOM 274 CB PRO A 30 -1.971 -6.348 -4.216 1.00 0.00 C ATOM 275 CG PRO A 30 -2.575 -5.551 -5.373 1.00 0.00 C ATOM 276 CD PRO A 30 -2.363 -4.100 -4.945 1.00 0.00 C ATOM 0 HA PRO A 30 -3.034 -5.816 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.910 -6.540 -4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.458 -7.317 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.075 -5.770 -6.317 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.632 -5.780 -5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.391 -3.730 -5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.117 -3.445 -5.382 1.00 0.00 H new ATOM 284 N GLN A 31 -0.968 -6.397 -1.090 1.00 0.00 N ATOM 285 CA GLN A 31 0.217 -6.741 -0.288 1.00 0.00 C ATOM 286 C GLN A 31 1.195 -7.658 -1.042 1.00 0.00 C ATOM 287 O GLN A 31 2.283 -7.963 -0.561 1.00 0.00 O ATOM 288 CB GLN A 31 -0.226 -7.397 1.032 1.00 0.00 C ATOM 289 CG GLN A 31 -1.057 -6.470 1.936 1.00 0.00 C ATOM 290 CD GLN A 31 -1.648 -7.183 3.155 1.00 0.00 C ATOM 291 OE1 GLN A 31 -1.169 -8.209 3.623 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.725 -6.675 3.719 1.00 0.00 N ATOM 0 H GLN A 31 -1.803 -6.914 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 31 0.754 -5.815 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.811 -8.289 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.658 -7.726 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.429 -5.646 2.275 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.867 -6.034 1.351 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.141 -5.822 3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.142 -7.135 4.528 1.00 0.00 H new ATOM 301 N ASP A 32 0.850 -8.045 -2.270 1.00 0.00 N ATOM 302 CA ASP A 32 1.812 -8.472 -3.283 1.00 0.00 C ATOM 303 C ASP A 32 2.788 -7.348 -3.641 1.00 0.00 C ATOM 304 O ASP A 32 3.982 -7.561 -3.842 1.00 0.00 O ATOM 305 CB ASP A 32 1.021 -8.902 -4.522 1.00 0.00 C ATOM 306 CG ASP A 32 1.844 -9.797 -5.461 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.217 -10.924 -5.053 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.093 -9.389 -6.620 1.00 0.00 O ATOM 0 H ASP A 32 -0.117 -8.071 -2.592 1.00 0.00 H new ATOM 0 HA ASP A 32 2.408 -9.299 -2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.124 -9.436 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.692 -8.016 -5.065 1.00 0.00 H new ATOM 313 N TRP A 33 2.252 -6.130 -3.631 1.00 0.00 N ATOM 314 CA TRP A 33 2.929 -4.844 -3.723 1.00 0.00 C ATOM 315 C TRP A 33 3.275 -4.283 -2.346 1.00 0.00 C ATOM 316 O TRP A 33 3.130 -3.097 -2.068 1.00 0.00 O ATOM 317 CB TRP A 33 2.141 -3.836 -4.566 1.00 0.00 C ATOM 318 CG TRP A 33 1.629 -4.206 -5.931 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.675 -5.419 -6.533 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.922 -3.333 -6.866 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.998 -5.373 -7.735 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.481 -4.118 -7.974 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.591 -1.959 -6.882 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.302 -3.588 -9.009 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.176 -1.411 -7.930 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.642 -2.224 -8.978 1.00 0.00 C ATOM 0 H TRP A 33 1.242 -6.010 -3.551 1.00 0.00 H new ATOM 0 HA TRP A 33 3.871 -5.022 -4.242 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.279 -3.528 -3.974 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.774 -2.957 -4.689 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.168 -6.292 -6.132 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.894 -6.167 -8.366 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.930 -1.320 -6.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.639 -4.218 -9.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.408 -0.356 -7.928 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.259 -1.802 -9.757 1.00 0.00 H new ATOM 337 N LEU A 34 3.761 -5.179 -1.497 1.00 0.00 N ATOM 338 CA LEU A 34 4.470 -4.942 -0.245 1.00 0.00 C ATOM 339 C LEU A 34 5.717 -5.849 -0.232 1.00 0.00 C ATOM 340 O LEU A 34 5.612 -7.067 -0.088 1.00 0.00 O ATOM 341 CB LEU A 34 3.494 -5.189 0.923 1.00 0.00 C ATOM 342 CG LEU A 34 4.027 -4.719 2.287 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.977 -3.199 2.429 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.186 -5.321 3.414 1.00 0.00 C ATOM 0 H LEU A 34 3.661 -6.177 -1.682 1.00 0.00 H new ATOM 0 HA LEU A 34 4.820 -3.915 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.555 -4.677 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.270 -6.254 0.978 1.00 0.00 H new ATOM 0 HG LEU A 34 5.064 -5.049 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.363 -2.912 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.586 -2.741 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.946 -2.858 2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.571 -4.983 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.150 -5.001 3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.237 -6.409 3.365 1.00 0.00 H new ATOM 356 N CYS A 35 6.892 -5.256 -0.464 1.00 0.00 N ATOM 357 CA CYS A 35 8.147 -5.884 -0.855 1.00 0.00 C ATOM 358 C CYS A 35 7.982 -6.781 -2.093 1.00 0.00 C ATOM 359 O CYS A 35 8.102 -8.008 -2.048 1.00 0.00 O ATOM 360 CB CYS A 35 8.764 -6.519 0.367 1.00 0.00 C ATOM 361 SG CYS A 35 10.339 -7.374 0.200 1.00 0.00 S ATOM 0 H CYS A 35 6.993 -4.245 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 35 8.868 -5.146 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.891 -5.738 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.043 -7.231 0.768 1.00 0.00 H new ATOM 366 N ASP A 36 7.689 -6.133 -3.222 1.00 0.00 N ATOM 367 CA ASP A 36 7.678 -6.769 -4.548 1.00 0.00 C ATOM 368 C ASP A 36 9.091 -6.826 -5.163 1.00 0.00 C ATOM 369 O ASP A 36 9.326 -7.536 -6.144 1.00 0.00 O ATOM 370 CB ASP A 36 6.716 -5.999 -5.468 1.00 0.00 C ATOM 371 CG ASP A 36 6.477 -6.702 -6.819 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.151 -7.915 -6.839 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.582 -6.031 -7.874 1.00 0.00 O ATOM 0 H ASP A 36 7.450 -5.142 -3.246 1.00 0.00 H new ATOM 0 HA ASP A 36 7.336 -7.798 -4.438 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.761 -5.870 -4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.117 -5.002 -5.650 1.00 0.00 H new ATOM 378 N GLY A 37 10.039 -6.068 -4.596 1.00 0.00 N ATOM 379 CA GLY A 37 11.351 -5.787 -5.195 1.00 0.00 C ATOM 380 C GLY A 37 11.364 -4.576 -6.134 1.00 0.00 C ATOM 381 O GLY A 37 12.346 -4.311 -6.833 1.00 0.00 O ATOM 0 H GLY A 37 9.912 -5.623 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.075 -5.622 -4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.681 -6.666 -5.749 1.00 0.00 H new ATOM 385 N HIS A 38 10.231 -3.881 -6.174 1.00 0.00 N ATOM 386 CA HIS A 38 9.854 -2.749 -7.006 1.00 0.00 C ATOM 387 C HIS A 38 8.923 -1.824 -6.198 1.00 0.00 C ATOM 388 O HIS A 38 7.885 -2.311 -5.744 1.00 0.00 O ATOM 389 CB HIS A 38 9.146 -3.326 -8.236 1.00 0.00 C ATOM 390 CG HIS A 38 8.350 -2.303 -9.007 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.835 -1.339 -9.875 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.027 -2.053 -8.791 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.808 -0.508 -10.162 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.693 -0.939 -9.534 1.00 0.00 N ATOM 0 H HIS A 38 9.466 -4.131 -5.547 1.00 0.00 H new ATOM 0 HA HIS A 38 10.714 -2.158 -7.319 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.889 -3.771 -8.898 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.480 -4.129 -7.919 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.364 -2.621 -8.156 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.870 0.365 -10.795 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.767 -0.516 -9.598 1.00 0.00 H new ATOM 403 N PRO A 39 9.257 -0.535 -5.989 1.00 0.00 N ATOM 404 CA PRO A 39 8.393 0.378 -5.251 1.00 0.00 C ATOM 405 C PRO A 39 7.158 0.759 -6.055 1.00 0.00 C ATOM 406 O PRO A 39 7.211 0.867 -7.282 1.00 0.00 O ATOM 407 CB PRO A 39 9.191 1.640 -4.985 1.00 0.00 C ATOM 408 CG PRO A 39 10.470 1.524 -5.822 1.00 0.00 C ATOM 409 CD PRO A 39 10.377 0.185 -6.562 1.00 0.00 C ATOM 0 HA PRO A 39 8.064 -0.109 -4.333 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.622 2.526 -5.265 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.427 1.735 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.551 2.353 -6.525 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.355 1.557 -5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.229 0.343 -7.630 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.300 -0.384 -6.449 1.00 0.00 H new ATOM 417 N ASP A 40 6.081 1.098 -5.362 1.00 0.00 N ATOM 418 CA ASP A 40 4.860 1.595 -5.997 1.00 0.00 C ATOM 419 C ASP A 40 4.088 2.551 -5.075 1.00 0.00 C ATOM 420 O ASP A 40 2.997 3.002 -5.430 1.00 0.00 O ATOM 421 CB ASP A 40 3.995 0.410 -6.482 1.00 0.00 C ATOM 422 CG ASP A 40 3.509 0.634 -7.927 1.00 0.00 C ATOM 423 OD1 ASP A 40 4.227 0.223 -8.874 1.00 0.00 O ATOM 424 OD2 ASP A 40 2.424 1.226 -8.133 1.00 0.00 O ATOM 0 H ASP A 40 6.024 1.038 -4.345 1.00 0.00 H new ATOM 0 HA ASP A 40 5.137 2.183 -6.872 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.573 -0.512 -6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.137 0.287 -5.821 1.00 0.00 H new ATOM 429 N CYS A 41 4.632 2.885 -3.890 1.00 0.00 N ATOM 430 CA CYS A 41 3.822 3.508 -2.823 1.00 0.00 C ATOM 431 C CYS A 41 3.460 4.995 -3.000 1.00 0.00 C ATOM 432 O CYS A 41 3.066 5.681 -2.058 1.00 0.00 O ATOM 433 CB CYS A 41 4.383 3.208 -1.435 1.00 0.00 C ATOM 434 SG CYS A 41 3.350 2.206 -0.305 1.00 0.00 S ATOM 0 H CYS A 41 5.612 2.738 -3.648 1.00 0.00 H new ATOM 0 HA CYS A 41 2.855 3.015 -2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.337 2.696 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.593 4.158 -0.945 1.00 0.00 H new ATOM 439 N ASP A 42 3.744 5.520 -4.183 1.00 0.00 N ATOM 440 CA ASP A 42 4.059 6.914 -4.540 1.00 0.00 C ATOM 441 C ASP A 42 5.165 7.595 -3.699 1.00 0.00 C ATOM 442 O ASP A 42 5.607 8.705 -3.996 1.00 0.00 O ATOM 443 CB ASP A 42 2.762 7.733 -4.660 1.00 0.00 C ATOM 444 CG ASP A 42 2.955 9.067 -5.404 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.391 9.051 -6.581 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.618 10.137 -4.837 1.00 0.00 O ATOM 0 H ASP A 42 3.764 4.924 -5.011 1.00 0.00 H new ATOM 0 HA ASP A 42 4.533 6.878 -5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.011 7.139 -5.181 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.373 7.934 -3.662 1.00 0.00 H new ATOM 451 N ASP A 43 5.702 6.864 -2.723 1.00 0.00 N ATOM 452 CA ASP A 43 6.970 7.093 -2.031 1.00 0.00 C ATOM 453 C ASP A 43 7.897 5.873 -2.051 1.00 0.00 C ATOM 454 O ASP A 43 9.028 5.918 -1.566 1.00 0.00 O ATOM 455 CB ASP A 43 6.708 7.588 -0.607 1.00 0.00 C ATOM 456 CG ASP A 43 7.742 8.594 -0.056 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.605 9.109 -0.808 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.654 8.922 1.151 1.00 0.00 O ATOM 0 H ASP A 43 5.226 6.034 -2.369 1.00 0.00 H new ATOM 0 HA ASP A 43 7.504 7.869 -2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.722 8.053 -0.577 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.674 6.726 0.059 1.00 0.00 H new ATOM 463 N GLY A 44 7.411 4.762 -2.611 1.00 0.00 N ATOM 464 CA GLY A 44 8.121 3.476 -2.547 1.00 0.00 C ATOM 465 C GLY A 44 8.189 2.848 -1.163 1.00 0.00 C ATOM 466 O GLY A 44 8.953 1.914 -0.945 1.00 0.00 O ATOM 0 H GLY A 44 6.526 4.725 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.634 2.775 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.137 3.620 -2.915 1.00 0.00 H new ATOM 470 N ARG A 45 7.359 3.324 -0.236 1.00 0.00 N ATOM 471 CA ARG A 45 7.287 2.867 1.161 1.00 0.00 C ATOM 472 C ARG A 45 6.561 1.535 1.307 1.00 0.00 C ATOM 473 O ARG A 45 6.343 1.064 2.422 1.00 0.00 O ATOM 474 CB ARG A 45 6.772 3.978 2.102 1.00 0.00 C ATOM 475 CG ARG A 45 5.331 4.449 1.850 1.00 0.00 C ATOM 476 CD ARG A 45 4.827 5.401 2.942 1.00 0.00 C ATOM 477 NE ARG A 45 4.485 4.673 4.181 1.00 0.00 N ATOM 478 CZ ARG A 45 4.271 5.184 5.380 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.325 6.466 5.610 1.00 0.00 N ATOM 480 NH2 ARG A 45 4.002 4.406 6.390 1.00 0.00 N ATOM 0 H ARG A 45 6.691 4.067 -0.440 1.00 0.00 H new ATOM 0 HA ARG A 45 8.306 2.658 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.844 3.621 3.129 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.436 4.838 2.016 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.279 4.950 0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.673 3.582 1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.592 6.147 3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.950 5.938 2.581 1.00 0.00 H new ATOM 0 HE ARG A 45 4.405 3.659 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.538 7.112 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.154 6.823 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.956 3.396 6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.838 4.807 7.313 1.00 0.00 H new ATOM 494 N ASP A 46 6.231 0.905 0.179 1.00 0.00 N ATOM 495 CA ASP A 46 5.836 -0.480 0.115 1.00 0.00 C ATOM 496 C ASP A 46 7.042 -1.405 0.180 1.00 0.00 C ATOM 497 O ASP A 46 6.960 -2.533 0.668 1.00 0.00 O ATOM 498 CB ASP A 46 5.077 -0.775 -1.176 1.00 0.00 C ATOM 499 CG ASP A 46 5.833 -0.430 -2.463 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.329 0.719 -2.584 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.903 -1.293 -3.361 1.00 0.00 O ATOM 0 H ASP A 46 6.235 1.365 -0.731 1.00 0.00 H new ATOM 0 HA ASP A 46 5.191 -0.661 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.821 -1.834 -1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.139 -0.220 -1.163 1.00 0.00 H new ATOM 506 N GLU A 47 8.172 -0.918 -0.319 1.00 0.00 N ATOM 507 CA GLU A 47 9.415 -1.668 -0.288 1.00 0.00 C ATOM 508 C GLU A 47 10.094 -1.623 1.078 1.00 0.00 C ATOM 509 O GLU A 47 10.777 -2.562 1.491 1.00 0.00 O ATOM 510 CB GLU A 47 10.360 -1.083 -1.331 1.00 0.00 C ATOM 511 CG GLU A 47 9.876 -1.420 -2.731 1.00 0.00 C ATOM 512 CD GLU A 47 10.343 -2.823 -3.130 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.536 -2.988 -3.476 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.519 -3.766 -3.086 1.00 0.00 O ATOM 0 H GLU A 47 8.249 0.002 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 47 9.181 -2.711 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.420 -0.001 -1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.365 -1.477 -1.182 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.788 -1.366 -2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.257 -0.686 -3.442 1.00 0.00 H new ATOM 521 N TRP A 48 9.922 -0.491 1.756 1.00 0.00 N ATOM 522 CA TRP A 48 10.727 -0.067 2.891 1.00 0.00 C ATOM 523 C TRP A 48 10.606 -1.009 4.080 1.00 0.00 C ATOM 524 O TRP A 48 9.577 -1.129 4.749 1.00 0.00 O ATOM 525 CB TRP A 48 10.400 1.352 3.332 1.00 0.00 C ATOM 526 CG TRP A 48 10.633 2.476 2.373 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.056 2.418 1.090 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.361 3.874 2.640 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.967 3.678 0.521 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.563 4.624 1.447 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.904 4.551 3.785 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.316 6.007 1.400 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.672 5.940 3.755 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.880 6.665 2.566 1.00 0.00 C ATOM 0 H TRP A 48 9.190 0.179 1.519 1.00 0.00 H new ATOM 0 HA TRP A 48 11.758 -0.094 2.537 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.348 1.375 3.618 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.980 1.560 4.231 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.408 1.529 0.588 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.173 3.883 -0.457 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.729 4.000 4.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.459 6.558 0.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.334 6.450 4.645 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.704 7.730 2.548 1.00 0.00 H new ATOM 545 N GLY A 49 11.721 -1.681 4.314 1.00 0.00 N ATOM 546 CA GLY A 49 11.932 -2.633 5.395 1.00 0.00 C ATOM 547 C GLY A 49 11.301 -4.010 5.150 1.00 0.00 C ATOM 548 O GLY A 49 11.482 -4.901 5.981 1.00 0.00 O ATOM 0 H GLY A 49 12.547 -1.572 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.004 -2.759 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.524 -2.217 6.316 1.00 0.00 H new ATOM 552 N CYS A 50 10.584 -4.204 4.027 1.00 0.00 N ATOM 553 CA CYS A 50 9.908 -5.431 3.606 1.00 0.00 C ATOM 554 C CYS A 50 9.091 -6.167 4.703 1.00 0.00 C ATOM 555 O CYS A 50 8.870 -7.381 4.648 1.00 0.00 O ATOM 556 CB CYS A 50 11.007 -6.236 2.897 1.00 0.00 C ATOM 557 SG CYS A 50 10.660 -7.850 2.143 1.00 0.00 S ATOM 0 H CYS A 50 10.457 -3.453 3.349 1.00 0.00 H new ATOM 0 HA CYS A 50 9.079 -5.228 2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.410 -5.598 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.806 -6.390 3.623 1.00 0.00 H new ATOM 562 N GLY A 51 8.605 -5.414 5.698 1.00 0.00 N ATOM 563 CA GLY A 51 7.825 -5.886 6.854 1.00 0.00 C ATOM 564 C GLY A 51 7.748 -4.856 7.980 1.00 0.00 C ATOM 565 O GLY A 51 8.245 -5.149 9.090 1.00 0.00 O ATOM 0 H GLY A 51 8.752 -4.405 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.816 -6.136 6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.272 -6.803 7.237 1.00 0.00 H new TER 569 GLY A 51